(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C21H30N4O4S — CID 22083894

IUPAC(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C21H30N4O4S/c1-14(2)17(22-21(29)24-11-9-23(3)10-12-24)18(26)25-16(20(27)28)13-30-19(25)15-7-5-4-6-8-15/h4-8,14,16-17,19H,9-13H2,1-3H3,(H,22,29)(H,27,28)/t16-,17-,19?/m0/s1
InChIKeyIOOPJNHHDHQPNC-YGYNJSFOSA-N
MW434.56 g/mol
LogP1.70
Rot. Bonds5

About (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 22083894) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID22083894
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C21H30N4O4S/c1-14(2)17(22-21(29)24-11-9-23(3)10-12-24)18(26)25-16(20(27)28)13-30-19(25)15-7-5-4-6-8-15/h4-8,14,16-17,19H,9-13H2,1-3H3,(H,22,29)(H,27,28)/t16-,17-,19?/m0/s1
InChIKeyIOOPJNHHDHQPNC-YGYNJSFOSA-N
XLogP1.70
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 22083894) is (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IOOPJNHHDHQPNC-YGYNJSFOSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-14(2)17(22-21(29)24-11-9-23(3)10-12-24)18(26)25-16(20(27)28)13-30-19(25)15-7-5-4-6-8-15/h4-8,14,16-17,19H,9-13H2,1-3H3,(H,22,29)(H,27,28)/t16-,17-,19?/m0/s1.
What are the key properties of (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 434.56 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 22083894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).